N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

C12H7BrN4O3 — CID 2836636

IUPACN-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2)ccc2nonc12
InChIInChI=1S/C12H7BrN4O3/c13-7-1-3-8(4-2-7)14-10-6-5-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyXQWSKQVIPXYGNY-UHFFFAOYSA-N
MW335.12 g/mol
LogP3.64
Rot. Bonds3

About N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine

N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (PubChem CID 2836636) has the molecular formula C12H7BrN4O3 and a molecular weight of 335.12 g/mol. Its IUPAC name is N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
PubChem CID2836636
Molecular FormulaC12H7BrN4O3
Molecular Weight335.12 g/mol
Exact Mass333.97
IUPAC NameN-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
SMILESO=[N+]([O-])c1c(Nc2ccc(Br)cc2)ccc2nonc12
InChIInChI=1S/C12H7BrN4O3/c13-7-1-3-8(4-2-7)14-10-6-5-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H
InChIKeyXQWSKQVIPXYGNY-UHFFFAOYSA-N
XLogP3.64
TPSA94.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.12
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-nitro-N-phenyl-2,1,3-benzoxadiazol-7-amine
CID 356301
N-methyl-7-nitro-N-phenyl-2,1,3-benzoxadiazol-4-amine
CID 2939673
N-(3-fluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836648
N-(2-methylphenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 2836625
7-Nitro-N4-phenyl-2,1,3-benzoxadiazole-4,6-diamine
CID 6617300
5-nitro-N-(3-nitrophenyl)-2,1,3-benzoxadiazol-4-amine
CID 15564667
4-Nitro-N-phenyl-2,1,3-benzoxadiazol-5-amine
CID 620565
N-(3-chlorophenyl)-4-nitrobenzo[c][1,2,5]oxadiazol-5-amine
CID 71575455
N-(3,5-difluorophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine
CID 71575557
N-{4-[(4-nitrobenzo[c]1,2,5-oxadiazol-5-yl)amino]phenyl}acetamide
CID 3153584
N-(3-methylphenyl)-5-nitro-2,1,3-benzoxadiazol-4-amine
CID 2939045
(5-Nitro-benzo[1,2,5]oxadiazol-4-yl)-phenyl-amine
CID 3095679

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The IUPAC name of N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine (CID 2836636) is N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine.
What is the SMILES notation for N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The canonical SMILES for N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is O=[N+]([O-])c1c(Nc2ccc(Br)cc2)ccc2nonc12.
What is the InChIKey of N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
The InChIKey is XQWSKQVIPXYGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrN4O3/c13-7-1-3-8(4-2-7)14-10-6-5-9-11(16-20-15-9)12(10)17(18)19/h1-6,14H.
What are the key properties of N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine?
N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine has a molecular weight of 335.12 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-4-nitro-2,1,3-benzoxadiazol-5-amine is sourced from PubChem (CID 2836636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).